Closed xuanliugit closed 1 year ago
Hey thanks for the interest in our model.
For a single step prediction simply set the parameter max_steps
to 1 (here the full docs https://rxn4chemistry.github.io/rxn4chemistry/_modules/rxn4chemistry.html#rxn4chemistry.core.RXN4ChemistryWrapper.predict_automatic_retrosynthesis).
Alternatively you can also retrain the model on ECREACT following the instruction in this repo and run the predictions locally on your machine.
Closing for inactivity.
Hi,
I am interested in using your Pre-trained Model for single-step prediction.
rxn4chemistry_wrapper.predict_automatic_retrosynthesis
will return the multi-step retrosynthesis pathways. Is there a way to get a single-step backward prediction for a target molecule?Thanks